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Pm12Dy6Tm

Alexandria ALEX

Alex-ID: agm006112349 · Space group: R-3m (#166)

Basic Information

Formula
Pm12Dy6Tm
Alex-ID
agm006112349
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
652.90
ų
Cell a
9.7627
Å
Cell b
9.7627
Å
Cell c
9.7627
Å
α angle
111.63
°
β angle
111.63
°
γ angle
111.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Dy6Tm
Pm
12.00 · 63.2%
Dy
6.00 · 31.6%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3409
eV/atom
Formation energy
0.3373
eV/atom
Corrected total energy
-82.6932
eV
Raw total energy
-82.6932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5002
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB6C12_163_spg166

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2023-08-26 06:47:15.793981

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006112349).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006112349
data_agm006112349
_cell_length_a     9.76268
_cell_length_b     9.76268
_cell_length_c     9.76268
_cell_angle_alpha  111.62703
_cell_angle_beta   111.62702
_cell_angle_gamma  111.62705
_cell_volume       652.89801
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.88465 0.11535 0.50000 1.00000
  Pm2 Pm 0.27498 0.91059 0.27498 1.00000
  Pm3 Pm 0.27498 0.27498 0.91059 1.00000
  Pm4 Pm 0.08941 0.72502 0.72502 1.00000
  Pm5 Pm 0.72502 0.72502 0.08941 1.00000
  Pm6 Pm 0.72502 0.08941 0.72502 1.00000
  Pm7 Pm 0.50000 0.88465 0.11535 1.00000
  Pm8 Pm 0.11535 0.50000 0.88465 1.00000
  Pm9 Pm 0.11535 0.88465 0.50000 1.00000
  Pm10 Pm 0.50000 0.11535 0.88465 1.00000
  Pm11 Pm 0.88465 0.50000 0.11535 1.00000
  Pm12 Pm 0.91059 0.27498 0.27498 1.00000
  Dy1 Dy 0.72745 0.48434 0.72745 1.00000
  Dy2 Dy 0.72745 0.72745 0.48434 1.00000
  Dy3 Dy 0.48434 0.72745 0.72745 1.00000
  Dy4 Dy 0.27255 0.27255 0.51566 1.00000
  Dy5 Dy 0.27255 0.51566 0.27255 1.00000
  Dy6 Dy 0.51566 0.27255 0.27255 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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